N-[2-(4-chlorophenyl)ethyl]-7,8-dihydroxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbothioamide

C19H21ClN2O2S — CID 11574380

IUPACN-[2-(4-chlorophenyl)ethyl]-7,8-dihydroxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbothioamide
SMILESOc1cc2c(cc1O)CCN(C(=S)NCCc1ccc(Cl)cc1)CC2
InChIInChI=1S/C19H21ClN2O2S/c20-16-3-1-13(2-4-16)5-8-21-19(25)22-9-6-14-11-17(23)18(24)12-15(14)7-10-22/h1-4,11-12,23-24H,5-10H2,(H,21,25)
InChIKeyGFNWWWUJZGWHRQ-UHFFFAOYSA-N
MW376.91 g/mol
LogP3.27
Rot. Bonds3

About N-[2-(4-chlorophenyl)ethyl]-7,8-dihydroxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbothioamide

N-[2-(4-chlorophenyl)ethyl]-7,8-dihydroxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbothioamide (PubChem CID 11574380) has the molecular formula C19H21ClN2O2S and a molecular weight of 376.91 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-7,8-dihydroxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbothioamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-7,8-dihydroxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbothioamide
PubChem CID11574380
Molecular FormulaC19H21ClN2O2S
Molecular Weight376.91 g/mol
Exact Mass376.10
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-7,8-dihydroxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbothioamide
SMILESOc1cc2c(cc1O)CCN(C(=S)NCCc1ccc(Cl)cc1)CC2
InChIInChI=1S/C19H21ClN2O2S/c20-16-3-1-13(2-4-16)5-8-21-19(25)22-9-6-14-11-17(23)18(24)12-15(14)7-10-22/h1-4,11-12,23-24H,5-10H2,(H,21,25)
InChIKeyGFNWWWUJZGWHRQ-UHFFFAOYSA-N
XLogP3.27
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.91
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3,4-dichlorophenyl)ethyl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 11246492
N-[2-(4-chlorophenyl)ethyl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 12002499
N-[2-(4-chlorophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 58602674
4-acetyl-N-[2-(4-chlorophenyl)ethyl]-1,4-diazepane-1-carbothioamide
CID 3773187
N-[2-(4-chlorophenyl)ethyl]-7-methoxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide
CID 58602676
7,8-dihydroxy-N-[2-(4-methoxyphenyl)ethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide
CID 11451579
N-[2-(4-chlorophenyl)ethyl]-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide
CID 3680294
7,8-dihydroxy-N-[2-(4-nitrophenyl)ethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide
CID 11474688
6,8-dichloro-N-[2-(4-chlorophenyl)ethyl]-7-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;7,8-dihydroxy-N-[(4-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;7,8-dihydroxy-N-(2-phenylethyl)-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide;methane
CID 161483719
N-[2-(3-chlorophenyl)ethyl]-5,6-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 11337430
N-[2-(4-chlorophenyl)ethyl]-4-(2-thiophen-2-ylethyl)piperazine-1-carbothioamide
CID 3742317
N-[2-(2-amino-4-chlorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 87881789

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-7,8-dihydroxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbothioamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-7,8-dihydroxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbothioamide (CID 11574380) is N-[2-(4-chlorophenyl)ethyl]-7,8-dihydroxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbothioamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-7,8-dihydroxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbothioamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-7,8-dihydroxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbothioamide is Oc1cc2c(cc1O)CCN(C(=S)NCCc1ccc(Cl)cc1)CC2.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-7,8-dihydroxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbothioamide?
The InChIKey is GFNWWWUJZGWHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O2S/c20-16-3-1-13(2-4-16)5-8-21-19(25)22-9-6-14-11-17(23)18(24)12-15(14)7-10-22/h1-4,11-12,23-24H,5-10H2,(H,21,25).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-7,8-dihydroxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbothioamide?
N-[2-(4-chlorophenyl)ethyl]-7,8-dihydroxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbothioamide has a molecular weight of 376.91 g/mol, XLogP of 3.27, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-7,8-dihydroxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbothioamide is sourced from PubChem (CID 11574380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).